GENERAL INFO

Title: 000182478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.28808982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5905 1.0436 4.7565 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3540 -119.9881 -113.1387 7.3202 -9.7378 5.2837

JOB |

Energies

Energy Value Units
SCF Done: -1103.28812396 Eh
Zero-point correction 0.184098 Eh
Thermal correction to Energy 0.199431 Eh
Thermal correction to Enthalpy 0.200375 Eh
Thermal correction to Gibbs Free Energy 0.139389 Eh
Sum of electronic and zero-point Energies -1103.104026 Eh
Sum of electronic and thermal Energies -1103.088693 Eh
Sum of electronic and thermal Enthalpies -1103.087749 Eh
Sum of electronic and thermal Free Energies -1103.148735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7285 -2.4320 3.2579 5.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8776 -116.3332 -110.5899 11.2827 4.2820 -6.7138

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